CID 3065053

Brn 5619458

Structural Information

Molecular Formula
C16H13N3O3S
SMILES
CC1=CC(=O)OC2=C1C(=NN2C3=NC4=C(S3)C=C(C=C4)OC)C
InChI
InChI=1S/C16H13N3O3S/c1-8-6-13(20)22-15-14(8)9(2)18-19(15)16-17-11-5-4-10(21-3)7-12(11)23-16/h4-7H,1-3H3
InChIKey
DUXGSDBLHAOHTE-UHFFFAOYSA-N
Compound name
1-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dimethylpyrano[2,3-c]pyrazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.06775 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.07503 173.6
[M+Na]+ 350.05697 190.2
[M-H]- 326.06047 182.4
[M+NH4]+ 345.10157 190.1
[M+K]+ 366.03091 186.0
[M+H-H2O]+ 310.06501 167.4
[M+HCOO]- 372.06595 192.7
[M+CH3COO]- 386.08160 187.8
[M+Na-2H]- 348.04242 175.7
[M]+ 327.06720 186.1
[M]- 327.06830 186.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.